REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3htn_1_C DATA FIRST_RESID 43 DATA SEQUENCE NXYSYKKIGN KYIVSINNHT EIVKALNAFC KEKGILSGSI NGIGAIGELT DATA SEQUENCE LRFFNPKTKA YDDKTFREQX EISNLTGNIS SXNEQVYLHL HITVGRSDYS DATA SEQUENCE ALAGHLLSAI QNGAGEFVVE DYSERISRTY NPDLGLNIYD FER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 43 N HA 0.000 nan 4.740 nan 0.000 0.220 43 N C 0.000 175.402 175.510 -0.179 0.000 1.280 43 N CA 0.000 52.939 53.050 -0.185 0.000 0.885 43 N CB 0.000 38.418 38.487 -0.116 0.000 1.341 46 S N 0.607 116.551 115.700 0.407 0.000 2.638 46 S HA 0.870 5.342 4.470 0.004 0.000 0.302 46 S C -1.652 173.214 174.600 0.444 0.000 1.096 46 S CA -0.630 57.772 58.200 0.337 0.000 0.953 46 S CB 1.958 65.245 63.200 0.144 0.000 1.107 46 S HN 1.033 nan 8.310 nan 0.000 0.503 47 Y N -0.862 119.574 120.300 0.228 0.000 2.677 47 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 47 Y C -1.404 174.611 175.900 0.193 0.000 1.196 47 Y CA -1.163 57.051 58.100 0.191 0.000 1.059 47 Y CB 1.120 39.732 38.460 0.253 0.000 1.315 47 Y HN 0.583 nan 8.280 nan 0.000 0.455 48 K N 2.500 123.080 120.400 0.300 0.000 2.471 48 K HA 0.393 4.715 4.320 0.004 0.000 0.252 48 K C -1.669 175.137 176.600 0.344 0.000 0.938 48 K CA -0.898 55.504 56.287 0.192 0.000 0.796 48 K CB 1.882 34.437 32.500 0.092 0.000 1.161 48 K HN 0.824 nan 8.250 nan 0.000 0.425 49 K N 5.493 126.081 120.400 0.314 0.000 2.258 49 K HA 0.315 4.637 4.320 0.004 0.000 0.284 49 K C -0.917 175.686 176.600 0.006 0.000 1.051 49 K CA -0.388 55.977 56.287 0.130 0.000 0.923 49 K CB 0.577 33.167 32.500 0.149 0.000 1.046 49 K HN 0.555 nan 8.250 nan 0.000 0.474 50 I N 5.216 125.743 120.570 -0.071 0.000 2.521 50 I HA 0.211 4.383 4.170 0.004 0.000 0.277 50 I C 0.723 176.790 176.117 -0.082 0.000 1.054 50 I CA -0.482 60.790 61.300 -0.046 0.000 1.117 50 I CB 1.273 39.265 38.000 -0.013 0.000 1.217 50 I HN 1.080 nan 8.210 nan 0.000 0.469 51 G N 5.924 114.679 108.800 -0.076 0.000 2.596 51 G HA2 -0.398 3.565 3.960 0.004 0.000 0.304 51 G HA3 -0.398 3.565 3.960 0.004 0.000 0.304 51 G C 0.678 175.504 174.900 -0.122 0.000 1.189 51 G CA 0.826 45.884 45.100 -0.070 0.000 0.986 51 G HN 0.819 nan 8.290 nan 0.000 0.548 52 N N 1.628 120.278 118.700 -0.083 0.000 2.383 52 N HA 0.148 4.890 4.740 0.004 0.000 0.192 52 N C 0.450 175.899 175.510 -0.102 0.000 1.141 52 N CA 0.939 53.946 53.050 -0.072 0.000 0.851 52 N CB 0.243 38.736 38.487 0.011 0.000 0.976 52 N HN 0.762 nan 8.380 nan 0.000 0.465 53 K N -0.216 120.087 120.400 -0.162 0.000 2.328 53 K HA 0.362 4.684 4.320 0.004 0.000 0.246 53 K C -1.402 175.054 176.600 -0.241 0.000 0.955 53 K CA -0.670 55.553 56.287 -0.106 0.000 0.817 53 K CB 1.595 34.086 32.500 -0.014 0.000 1.208 53 K HN -0.081 nan 8.250 nan 0.000 0.432 54 Y N 1.343 121.694 120.300 0.086 0.000 2.350 54 Y HA 0.333 4.888 4.550 0.010 0.000 0.338 54 Y C -0.187 175.725 175.900 0.021 0.000 0.961 54 Y CA -1.143 57.024 58.100 0.113 0.000 1.100 54 Y CB 1.185 39.744 38.460 0.164 0.000 1.179 54 Y HN 0.241 nan 8.280 nan 0.000 0.454 55 I N 5.060 125.751 120.570 0.201 0.000 2.297 55 I HA 0.243 4.415 4.170 0.004 0.000 0.291 55 I C -0.397 175.779 176.117 0.099 0.000 1.033 55 I CA -0.798 60.565 61.300 0.103 0.000 1.253 55 I CB 0.561 38.608 38.000 0.079 0.000 1.396 55 I HN 0.262 nan 8.210 nan 0.000 0.476 56 V N 5.343 125.254 119.914 -0.006 0.000 2.384 56 V HA 0.328 4.450 4.120 0.004 0.000 0.287 56 V C 0.396 176.529 176.094 0.064 0.000 1.020 56 V CA -0.533 61.720 62.300 -0.078 0.000 0.850 56 V CB 1.726 33.267 31.823 -0.470 0.000 0.987 56 V HN 0.796 nan 8.190 nan 0.000 0.436 57 S N 6.223 121.992 115.700 0.114 0.000 2.461 57 S HA 0.579 5.051 4.470 0.004 0.000 0.322 57 S C -0.263 174.445 174.600 0.180 0.000 1.063 57 S CA -0.550 57.723 58.200 0.121 0.000 1.120 57 S CB -0.061 63.191 63.200 0.086 0.000 0.968 57 S HN 0.540 nan 8.310 nan 0.000 0.467 58 I N 4.410 125.106 120.570 0.210 0.000 2.575 58 I HA 0.160 4.332 4.170 0.004 0.000 0.285 58 I C 0.555 176.755 176.117 0.137 0.000 1.085 58 I CA -0.704 60.723 61.300 0.212 0.000 1.403 58 I CB 0.514 38.643 38.000 0.214 0.000 1.409 58 I HN 0.539 nan 8.210 nan 0.000 0.557 59 N N 4.066 122.835 118.700 0.114 0.000 2.453 59 N HA 0.038 4.780 4.740 0.004 0.000 0.253 59 N C -0.102 175.413 175.510 0.009 0.000 1.252 59 N CA -0.152 52.930 53.050 0.053 0.000 0.917 59 N CB 0.124 38.636 38.487 0.043 0.000 1.117 59 N HN 0.478 nan 8.380 nan 0.000 0.442 60 N N 0.990 119.648 118.700 -0.069 0.000 2.381 60 N HA -0.046 4.697 4.740 0.004 0.000 0.241 60 N C -0.106 175.287 175.510 -0.195 0.000 1.279 60 N CA 0.438 53.342 53.050 -0.244 0.000 0.896 60 N CB 0.058 38.269 38.487 -0.460 0.000 1.118 60 N HN 0.453 nan 8.380 nan 0.000 0.438 61 H N -1.755 117.338 119.070 0.039 0.000 2.958 61 H HA -0.151 4.408 4.556 0.004 0.000 0.274 61 H C -0.537 174.810 175.328 0.032 0.000 1.184 61 H CA 1.161 57.227 56.048 0.031 0.000 1.143 61 H CB -2.376 27.400 29.762 0.023 0.000 1.297 61 H HN 0.364 nan 8.280 nan 0.000 0.356 62 T N 1.036 115.650 114.554 0.100 0.000 2.855 62 T HA 0.246 4.598 4.350 0.004 0.000 0.281 62 T C 0.486 175.224 174.700 0.063 0.000 1.007 62 T CA -0.836 61.311 62.100 0.078 0.000 1.009 62 T CB 2.853 71.764 68.868 0.072 0.000 0.983 62 T HN 0.136 nan 8.240 nan 0.000 0.455 63 E N 2.960 123.189 120.200 0.049 0.000 2.217 63 E HA 0.070 4.422 4.350 0.004 0.000 0.279 63 E C 1.164 177.770 176.600 0.010 0.000 1.068 63 E CA -0.284 56.134 56.400 0.030 0.000 0.882 63 E CB 0.467 30.179 29.700 0.021 0.000 1.039 63 E HN 0.724 nan 8.360 nan 0.000 0.418 64 I N 2.273 122.837 120.570 -0.011 0.000 2.546 64 I HA -0.155 4.018 4.170 0.004 0.000 0.255 64 I C 1.394 177.434 176.117 -0.129 0.000 1.163 64 I CA 0.437 61.690 61.300 -0.078 0.000 1.457 64 I CB -0.020 37.913 38.000 -0.111 0.000 1.092 64 I HN 0.176 nan 8.210 nan 0.000 0.434 65 V N 1.819 121.680 119.914 -0.088 0.000 2.323 65 V HA -0.234 3.889 4.120 0.004 0.000 0.244 65 V C 2.758 178.813 176.094 -0.064 0.000 1.041 65 V CA 2.262 64.508 62.300 -0.090 0.000 1.025 65 V CB -0.882 30.898 31.823 -0.070 0.000 0.656 65 V HN 0.464 nan 8.190 nan 0.000 0.451 66 K N 0.377 120.756 120.400 -0.034 0.000 2.097 66 K HA -0.168 4.154 4.320 0.004 0.000 0.206 66 K C 2.176 178.788 176.600 0.020 0.000 1.049 66 K CA 1.524 57.806 56.287 -0.010 0.000 0.933 66 K CB -0.291 32.210 32.500 0.003 0.000 0.717 66 K HN 0.421 nan 8.250 nan 0.000 0.442 67 A N 1.241 124.080 122.820 0.032 0.000 1.902 67 A HA -0.114 4.209 4.320 0.004 0.000 0.217 67 A C 2.094 179.710 177.584 0.053 0.000 1.181 67 A CA 1.204 53.310 52.037 0.115 0.000 0.623 67 A CB -0.516 18.565 19.000 0.134 0.000 0.818 67 A HN 0.309 nan 8.150 nan 0.000 0.443 68 L N -0.358 120.817 121.223 -0.080 0.000 2.093 68 L HA -0.169 4.174 4.340 0.004 0.000 0.208 68 L C 2.435 179.277 176.870 -0.047 0.000 1.085 68 L CA 1.051 55.809 54.840 -0.136 0.000 0.755 68 L CB -0.574 41.345 42.059 -0.234 0.000 0.904 68 L HN 0.438 nan 8.230 nan 0.000 0.435 69 N N 0.220 118.896 118.700 -0.040 0.000 2.084 69 N HA -0.182 4.560 4.740 0.004 0.000 0.190 69 N C 1.898 177.405 175.510 -0.006 0.000 1.030 69 N CA 1.589 54.621 53.050 -0.029 0.000 0.849 69 N CB -0.076 38.388 38.487 -0.038 0.000 1.012 69 N HN 0.319 nan 8.380 nan 0.000 0.423 70 A N 0.977 123.823 122.820 0.043 0.000 1.908 70 A HA -0.173 4.150 4.320 0.004 0.000 0.218 70 A C 2.070 179.694 177.584 0.067 0.000 1.181 70 A CA 1.079 53.171 52.037 0.091 0.000 0.627 70 A CB -0.986 18.130 19.000 0.194 0.000 0.818 70 A HN 0.338 nan 8.150 nan 0.000 0.445 71 F N 0.498 120.356 119.950 -0.153 0.000 2.102 71 F HA -0.246 4.282 4.527 0.001 0.000 0.298 71 F C 2.475 178.062 175.800 -0.355 0.000 1.105 71 F CA 1.828 59.549 58.000 -0.465 0.000 1.239 71 F CB -0.600 37.898 39.000 -0.836 0.000 0.991 71 F HN 0.306 nan 8.300 nan 0.000 0.474 72 C N 0.837 120.031 119.300 -0.176 0.000 2.425 72 C HA -0.141 4.321 4.460 0.004 0.000 0.277 72 C C 2.681 177.540 174.990 -0.219 0.000 1.280 72 C CA 1.118 60.015 59.018 -0.202 0.000 1.744 72 C CB -1.125 26.578 27.740 -0.061 0.000 1.989 72 C HN 0.445 nan 8.230 nan 0.000 0.491 73 K N 0.757 121.065 120.400 -0.152 0.000 2.057 73 K HA -0.185 4.137 4.320 0.004 0.000 0.206 73 K C 2.058 178.563 176.600 -0.159 0.000 1.050 73 K CA 1.497 57.714 56.287 -0.116 0.000 0.935 73 K CB -0.267 32.196 32.500 -0.061 0.000 0.715 73 K HN 0.604 nan 8.250 nan 0.000 0.439 74 E N 1.142 121.216 120.200 -0.210 0.000 2.077 74 E HA -0.182 4.171 4.350 0.004 0.000 0.193 74 E C 1.239 177.646 176.600 -0.322 0.000 0.989 74 E CA 1.228 57.495 56.400 -0.221 0.000 0.800 74 E CB 0.296 29.896 29.700 -0.167 0.000 0.746 74 E HN -0.026 nan 8.360 nan 0.000 0.452 75 K N -0.445 119.627 120.400 -0.546 0.000 2.404 75 K HA 0.119 4.441 4.320 0.004 0.000 0.194 75 K C 0.798 177.234 176.600 -0.275 0.000 1.023 75 K CA 0.702 56.671 56.287 -0.529 0.000 1.094 75 K CB 0.504 32.403 32.500 -1.001 0.000 0.841 75 K HN 0.300 nan 8.250 nan 0.000 0.523 76 G N 2.486 111.161 108.800 -0.209 0.000 2.295 76 G HA2 -0.263 3.699 3.960 0.004 0.000 0.287 76 G HA3 -0.263 3.699 3.960 0.004 0.000 0.287 76 G C 0.018 174.873 174.900 -0.075 0.000 1.055 76 G CA -0.020 45.015 45.100 -0.108 0.000 0.922 76 G HN 0.316 nan 8.290 nan 0.000 0.503 77 I N 0.126 120.637 120.570 -0.099 0.000 2.396 77 I HA 0.166 4.338 4.170 0.004 0.000 0.289 77 I C 1.903 178.014 176.117 -0.010 0.000 1.056 77 I CA -0.653 60.622 61.300 -0.041 0.000 1.365 77 I CB 0.944 38.917 38.000 -0.046 0.000 1.407 77 I HN 0.083 nan 8.210 nan 0.000 0.509 78 L N 4.958 126.193 121.223 0.020 0.000 2.068 78 L HA -0.024 4.319 4.340 0.004 0.000 0.204 78 L C 0.873 177.778 176.870 0.059 0.000 1.076 78 L CA 0.846 55.711 54.840 0.042 0.000 0.753 78 L CB -0.304 41.789 42.059 0.056 0.000 0.910 78 L HN 0.808 nan 8.230 nan 0.000 0.439 79 S N -2.074 113.653 115.700 0.045 0.000 2.587 79 S HA 0.795 5.267 4.470 0.004 0.000 0.269 79 S C -0.581 173.884 174.600 -0.225 0.000 1.154 79 S CA -0.179 58.038 58.200 0.028 0.000 0.824 79 S CB 2.073 65.380 63.200 0.179 0.000 1.118 79 S HN 0.308 nan 8.310 nan 0.000 0.462 80 G N 0.500 108.976 108.800 -0.540 0.000 2.333 80 G HA2 0.545 4.507 3.960 0.004 0.000 0.288 80 G HA3 0.545 4.507 3.960 0.004 0.000 0.288 80 G C -0.952 173.575 174.900 -0.622 0.000 1.286 80 G CA -0.015 44.377 45.100 -1.180 0.000 0.865 80 G HN 2.005 nan 8.290 nan 0.000 0.506 81 S N -1.266 114.190 115.700 -0.408 0.000 2.599 81 S HA 0.872 5.344 4.470 0.004 0.000 0.294 81 S C -0.813 173.764 174.600 -0.038 0.000 1.094 81 S CA -0.802 57.342 58.200 -0.094 0.000 0.931 81 S CB 2.049 65.269 63.200 0.033 0.000 1.093 81 S HN 0.915 nan 8.310 nan 0.000 0.488 82 I N 2.327 122.899 120.570 0.004 0.000 2.533 82 I HA 0.493 4.666 4.170 0.004 0.000 0.290 82 I C -1.092 175.068 176.117 0.071 0.000 1.056 82 I CA -0.619 60.695 61.300 0.024 0.000 1.057 82 I CB 1.966 39.955 38.000 -0.019 0.000 1.240 82 I HN 0.919 nan 8.210 nan 0.000 0.423 83 N N 4.287 123.059 118.700 0.121 0.000 2.367 83 N HA 0.785 5.528 4.740 0.004 0.000 0.278 83 N C -1.050 174.565 175.510 0.176 0.000 1.117 83 N CA -0.610 52.525 53.050 0.142 0.000 0.867 83 N CB 3.142 41.678 38.487 0.081 0.000 1.649 83 N HN 0.759 nan 8.380 nan 0.000 0.479 84 G N 0.323 109.224 108.800 0.167 0.000 2.428 84 G HA2 0.541 4.503 3.960 0.004 0.000 0.304 84 G HA3 0.541 4.503 3.960 0.004 0.000 0.304 84 G C -1.581 173.221 174.900 -0.163 0.000 1.303 84 G CA -0.730 44.317 45.100 -0.088 0.000 0.825 84 G HN 0.884 nan 8.290 nan 0.000 0.484 85 I N -3.076 117.221 120.570 -0.454 0.000 3.191 85 I HA 1.014 5.186 4.170 0.004 0.000 0.313 85 I C 0.178 176.076 176.117 -0.364 0.000 1.193 85 I CA -0.698 60.443 61.300 -0.266 0.000 0.968 85 I CB 2.101 40.006 38.000 -0.159 0.000 1.262 85 I HN 1.778 nan 8.210 nan 0.000 0.456 86 G N 1.241 109.947 108.800 -0.156 0.000 2.333 86 G HA2 0.639 4.601 3.960 0.004 0.000 0.288 86 G HA3 0.639 4.601 3.960 0.004 0.000 0.288 86 G C -2.180 172.707 174.900 -0.022 0.000 1.286 86 G CA -0.180 44.860 45.100 -0.100 0.000 0.865 86 G HN 1.304 nan 8.290 nan 0.000 0.506 87 A N -0.512 122.307 122.820 -0.001 0.000 2.435 87 A HA 0.937 5.260 4.320 0.004 0.000 0.304 87 A C -0.378 177.223 177.584 0.027 0.000 1.064 87 A CA -0.257 51.785 52.037 0.008 0.000 0.727 87 A CB 1.135 20.132 19.000 -0.004 0.000 1.284 87 A HN 2.025 nan 8.150 nan 0.000 0.415 88 I N -1.527 119.061 120.570 0.030 0.000 2.969 88 I HA 0.856 5.028 4.170 0.004 0.000 0.307 88 I C 0.380 176.523 176.117 0.043 0.000 1.149 88 I CA -0.859 60.468 61.300 0.045 0.000 1.008 88 I CB 2.482 40.515 38.000 0.055 0.000 1.232 88 I HN 0.595 nan 8.210 nan 0.000 0.435 89 G N 1.998 110.834 108.800 0.059 0.000 3.192 89 G HA2 0.331 4.294 3.960 0.004 0.000 0.239 89 G HA3 0.331 4.294 3.960 0.004 0.000 0.239 89 G C -0.067 174.873 174.900 0.067 0.000 1.084 89 G CA 0.122 45.258 45.100 0.060 0.000 0.784 89 G HN 0.748 nan 8.290 nan 0.000 0.540 90 E N -0.650 119.594 120.200 0.074 0.000 2.375 90 E HA 0.580 4.932 4.350 0.004 0.000 0.280 90 E C -2.292 174.366 176.600 0.097 0.000 0.972 90 E CA -0.746 55.706 56.400 0.087 0.000 0.782 90 E CB 2.329 32.069 29.700 0.068 0.000 1.229 90 E HN 0.027 nan 8.360 nan 0.000 0.439 91 L N 2.048 123.357 121.223 0.142 0.000 2.482 91 L HA 0.614 4.956 4.340 0.004 0.000 0.263 91 L C -1.669 175.319 176.870 0.197 0.000 0.957 91 L CA 0.025 54.957 54.840 0.153 0.000 0.836 91 L CB 2.506 44.660 42.059 0.160 0.000 1.324 91 L HN 0.539 nan 8.230 nan 0.000 0.406 92 T N 5.640 120.267 114.554 0.122 0.000 2.809 92 T HA 0.669 5.021 4.350 0.004 0.000 0.284 92 T C -0.609 174.139 174.700 0.080 0.000 0.992 92 T CA -0.319 61.840 62.100 0.097 0.000 0.957 92 T CB 0.915 69.803 68.868 0.034 0.000 0.942 92 T HN 0.452 nan 8.240 nan 0.000 0.439 93 L N 2.598 123.901 121.223 0.132 0.000 2.334 93 L HA 0.684 5.026 4.340 0.004 0.000 0.273 93 L C 0.211 177.142 176.870 0.102 0.000 1.013 93 L CA -1.141 53.762 54.840 0.105 0.000 0.816 93 L CB 2.079 44.259 42.059 0.202 0.000 1.278 93 L HN 0.404 nan 8.230 nan 0.000 0.431 94 R N 1.545 122.087 120.500 0.070 0.000 2.445 94 R HA 0.479 4.821 4.340 0.004 0.000 0.308 94 R C -1.793 174.680 176.300 0.289 0.000 0.961 94 R CA -0.468 55.732 56.100 0.167 0.000 0.862 94 R CB 1.396 31.749 30.300 0.089 0.000 1.144 94 R HN 0.468 nan 8.270 nan 0.000 0.447 95 F N 5.668 125.740 119.950 0.203 0.000 2.427 95 F HA 0.398 4.927 4.527 0.004 0.000 0.348 95 F C -1.575 174.395 175.800 0.284 0.000 1.125 95 F CA -0.984 57.137 58.000 0.203 0.000 0.989 95 F CB 0.986 40.064 39.000 0.130 0.000 1.165 95 F HN 0.504 nan 8.300 nan 0.000 0.442 96 F N 7.176 126.893 119.950 -0.387 0.000 2.420 96 F HA 0.415 4.945 4.527 0.004 0.000 0.342 96 F C -0.536 175.103 175.800 -0.268 0.000 1.113 96 F CA -0.715 57.188 58.000 -0.162 0.000 1.059 96 F CB 0.706 39.640 39.000 -0.110 0.000 1.128 96 F HN 0.432 nan 8.300 nan 0.000 0.475 97 N N 8.276 126.592 118.700 -0.640 0.000 2.527 97 N HA 0.313 5.055 4.740 0.004 0.000 0.236 97 N C -2.129 172.838 175.510 -0.904 0.000 0.999 97 N CA -2.495 50.242 53.050 -0.520 0.000 0.935 97 N CB 1.475 39.855 38.487 -0.178 0.000 1.132 97 N HN 0.305 nan 8.380 nan 0.000 0.511 98 P HA -0.082 nan 4.420 nan 0.000 0.222 98 P C 1.088 178.243 177.300 -0.243 0.000 1.147 98 P CA 1.289 64.094 63.100 -0.493 0.000 0.790 98 P CB 0.292 31.908 31.700 -0.140 0.000 0.780 99 K N 0.213 120.502 120.400 -0.184 0.000 2.007 99 K HA -0.076 4.247 4.320 0.004 0.000 0.206 99 K C 2.034 178.585 176.600 -0.082 0.000 1.047 99 K CA 2.286 58.518 56.287 -0.092 0.000 0.937 99 K CB -2.121 30.344 32.500 -0.058 0.000 0.718 99 K HN 0.430 nan 8.250 nan 0.000 0.438 100 T N -3.354 111.136 114.554 -0.106 0.000 3.044 100 T HA 0.137 4.489 4.350 0.004 0.000 0.250 100 T C 0.648 175.322 174.700 -0.044 0.000 1.081 100 T CA 0.674 62.739 62.100 -0.059 0.000 1.040 100 T CB 0.212 69.053 68.868 -0.044 0.000 0.962 100 T HN 0.402 nan 8.240 nan 0.000 0.506 101 K N 0.154 120.477 120.400 -0.127 0.000 3.407 101 K HA -0.112 4.210 4.320 0.004 0.000 0.312 101 K C 0.477 177.159 176.600 0.136 0.000 1.302 101 K CA 0.869 57.157 56.287 0.001 0.000 0.931 101 K CB -2.742 29.864 32.500 0.177 0.000 1.257 101 K HN 0.801 nan 8.250 nan 0.000 0.454 102 A N 0.786 123.619 122.820 0.021 0.000 2.386 102 A HA 0.465 4.788 4.320 0.004 0.000 0.248 102 A C 0.071 177.771 177.584 0.193 0.000 1.082 102 A CA 0.129 52.204 52.037 0.062 0.000 0.789 102 A CB -0.060 18.936 19.000 -0.008 0.000 1.025 102 A HN 0.390 nan 8.150 nan 0.000 0.490 103 Y N -0.802 119.584 120.300 0.142 0.000 2.492 103 Y HA 0.705 5.257 4.550 0.004 0.000 0.346 103 Y C -1.152 174.839 175.900 0.152 0.000 0.997 103 Y CA -1.772 56.450 58.100 0.204 0.000 1.025 103 Y CB 1.544 40.175 38.460 0.285 0.000 1.263 103 Y HN 0.492 nan 8.280 nan 0.000 0.454 104 D N 1.890 122.463 120.400 0.289 0.000 2.492 104 D HA 0.306 4.948 4.640 0.004 0.000 0.248 104 D C -1.729 174.696 176.300 0.209 0.000 1.101 104 D CA -0.315 53.785 54.000 0.166 0.000 0.840 104 D CB 1.453 42.355 40.800 0.171 0.000 1.209 104 D HN 0.632 nan 8.370 nan 0.000 0.524 105 D N 2.714 123.194 120.400 0.134 0.000 2.414 105 D HA 0.223 4.865 4.640 0.004 0.000 0.232 105 D C -0.305 176.009 176.300 0.024 0.000 1.070 105 D CA -0.285 53.781 54.000 0.111 0.000 0.839 105 D CB 1.367 42.237 40.800 0.117 0.000 1.079 105 D HN 0.179 nan 8.370 nan 0.000 0.521 106 K N 1.148 121.551 120.400 0.005 0.000 2.206 106 K HA 0.467 4.790 4.320 0.004 0.000 0.264 106 K C -0.857 175.625 176.600 -0.197 0.000 0.967 106 K CA -0.430 55.765 56.287 -0.153 0.000 0.844 106 K CB 1.030 33.395 32.500 -0.224 0.000 1.099 106 K HN 0.130 nan 8.250 nan 0.000 0.441 107 T N 4.605 118.993 114.554 -0.276 0.000 2.758 107 T HA 0.395 4.747 4.350 0.004 0.000 0.285 107 T C -0.895 173.617 174.700 -0.314 0.000 0.981 107 T CA -0.375 61.624 62.100 -0.169 0.000 0.965 107 T CB 0.070 68.895 68.868 -0.073 0.000 0.927 107 T HN 0.286 nan 8.240 nan 0.000 0.448 108 F N 2.427 122.380 119.950 0.006 0.000 2.420 108 F HA 0.514 5.043 4.527 0.004 0.000 0.342 108 F C 1.193 176.995 175.800 0.004 0.000 1.113 108 F CA -1.008 56.993 58.000 0.003 0.000 1.059 108 F CB 1.238 40.240 39.000 0.003 0.000 1.128 108 F HN 0.203 nan 8.300 nan 0.000 0.475 109 R N 3.556 124.145 120.500 0.148 0.000 2.494 109 R HA 0.336 4.679 4.340 0.004 0.000 0.284 109 R C -1.053 175.295 176.300 0.079 0.000 1.525 109 R CA -0.476 55.676 56.100 0.086 0.000 1.460 109 R CB 1.040 31.364 30.300 0.040 0.000 1.134 109 R HN 0.884 nan 8.270 nan 0.000 0.592 110 E N 0.561 120.809 120.200 0.081 0.000 2.417 110 E HA 0.113 4.465 4.350 0.004 0.000 0.280 110 E C -1.398 175.223 176.600 0.034 0.000 1.112 110 E CA -1.054 55.377 56.400 0.051 0.000 0.863 110 E CB 0.850 30.584 29.700 0.056 0.000 1.346 110 E HN -0.002 nan 8.360 nan 0.000 0.443 114 I N 2.612 123.188 120.570 0.010 0.000 2.406 114 I HA -0.034 4.138 4.170 0.004 0.000 0.293 114 I C 1.722 177.848 176.117 0.014 0.000 1.101 114 I CA 0.301 61.617 61.300 0.026 0.000 1.334 114 I CB 0.311 38.350 38.000 0.065 0.000 1.421 114 I HN 0.476 nan 8.210 nan 0.000 0.513 115 S N 4.310 120.020 115.700 0.018 0.000 2.446 115 S HA -0.005 4.467 4.470 0.004 0.000 0.225 115 S C 0.713 175.325 174.600 0.020 0.000 1.016 115 S CA 0.080 58.289 58.200 0.016 0.000 0.943 115 S CB 0.041 63.254 63.200 0.022 0.000 0.786 115 S HN 0.778 nan 8.310 nan 0.000 0.508 116 N N -0.252 118.471 118.700 0.038 0.000 2.521 116 N HA 0.263 5.005 4.740 0.004 0.000 0.269 116 N C -2.209 173.353 175.510 0.087 0.000 1.079 116 N CA -0.443 52.638 53.050 0.052 0.000 0.980 116 N CB 1.868 40.383 38.487 0.047 0.000 1.667 116 N HN 0.336 nan 8.380 nan 0.000 0.498 117 L N 2.380 123.678 121.223 0.126 0.000 2.341 117 L HA 0.687 5.030 4.340 0.004 0.000 0.278 117 L C -0.881 176.064 176.870 0.126 0.000 1.005 117 L CA -0.150 54.784 54.840 0.156 0.000 0.818 117 L CB 1.915 44.128 42.059 0.258 0.000 1.259 117 L HN 0.639 nan 8.230 nan 0.000 0.418 118 T N 3.063 117.672 114.554 0.091 0.000 3.041 118 T HA 0.810 5.162 4.350 0.004 0.000 0.321 118 T C -0.680 174.020 174.700 -0.000 0.000 1.184 118 T CA 0.088 62.221 62.100 0.054 0.000 1.050 118 T CB 1.433 70.327 68.868 0.044 0.000 1.159 118 T HN 0.985 nan 8.240 nan 0.000 0.469 119 G N 2.928 111.721 108.800 -0.011 0.000 2.548 119 G HA2 0.620 4.582 3.960 0.004 0.000 0.301 119 G HA3 0.620 4.582 3.960 0.004 0.000 0.301 119 G C -1.866 173.033 174.900 -0.002 0.000 1.349 119 G CA -0.803 44.269 45.100 -0.048 0.000 0.792 119 G HN 1.027 nan 8.290 nan 0.000 0.481 120 N N -1.761 116.954 118.700 0.025 0.000 2.455 120 N HA 0.737 5.479 4.740 0.004 0.000 0.278 120 N C -1.293 174.286 175.510 0.114 0.000 1.291 120 N CA -0.876 52.228 53.050 0.090 0.000 0.780 120 N CB 1.968 40.569 38.487 0.190 0.000 1.520 120 N HN 0.545 nan 8.380 nan 0.000 0.486 121 I N 0.223 120.853 120.570 0.099 0.000 2.509 121 I HA 0.667 4.839 4.170 0.004 0.000 0.293 121 I C -0.249 175.971 176.117 0.171 0.000 1.020 121 I CA -0.461 60.900 61.300 0.101 0.000 1.088 121 I CB 1.803 39.807 38.000 0.007 0.000 1.267 121 I HN 0.916 nan 8.210 nan 0.000 0.430 122 S N 3.096 118.922 115.700 0.209 0.000 2.800 122 S HA 0.813 5.285 4.470 0.004 0.000 0.293 122 S C -0.672 174.030 174.600 0.170 0.000 1.209 122 S CA -0.516 57.811 58.200 0.212 0.000 0.884 122 S CB 1.705 65.078 63.200 0.289 0.000 1.244 122 S HN 0.708 nan 8.310 nan 0.000 0.540 126 E N -0.655 119.558 120.200 0.022 0.000 3.799 126 E HA -0.284 4.068 4.350 0.004 0.000 0.320 126 E C -0.606 176.009 176.600 0.026 0.000 0.760 126 E CA 1.024 57.438 56.400 0.022 0.000 1.153 126 E CB -0.767 28.941 29.700 0.013 0.000 1.589 126 E HN 0.587 nan 8.360 nan 0.000 0.448 127 Q N 0.976 120.798 119.800 0.037 0.000 2.256 127 Q HA 0.459 4.801 4.340 0.004 0.000 0.254 127 Q C -0.124 175.917 176.000 0.068 0.000 0.916 127 Q CA -0.406 55.421 55.803 0.040 0.000 0.932 127 Q CB 2.477 31.238 28.738 0.037 0.000 1.207 127 Q HN 0.030 nan 8.270 nan 0.000 0.426 128 V N 3.857 123.799 119.914 0.046 0.000 2.599 128 V HA -0.058 4.064 4.120 0.004 0.000 0.300 128 V C -1.199 174.952 176.094 0.094 0.000 1.034 128 V CA 0.540 62.877 62.300 0.061 0.000 1.115 128 V CB 0.003 31.834 31.823 0.013 0.000 0.934 128 V HN 0.657 nan 8.190 nan 0.000 0.485 129 Y N 6.666 126.968 120.300 0.003 0.000 2.338 129 Y HA 0.629 5.181 4.550 0.003 0.000 0.328 129 Y C -0.795 175.116 175.900 0.018 0.000 0.965 129 Y CA -0.944 57.157 58.100 0.001 0.000 1.208 129 Y CB 1.472 39.929 38.460 -0.005 0.000 1.132 129 Y HN 0.565 nan 8.280 nan 0.000 0.469 130 L N 6.192 127.337 121.223 -0.129 0.000 2.287 130 L HA 0.358 4.701 4.340 0.004 0.000 0.287 130 L C -0.618 176.258 176.870 0.011 0.000 1.022 130 L CA -0.445 54.389 54.840 -0.010 0.000 0.814 130 L CB 1.259 43.292 42.059 -0.043 0.000 1.217 130 L HN 0.658 nan 8.230 nan 0.000 0.420 131 H N 5.194 124.282 119.070 0.029 0.000 2.638 131 H HA 0.591 5.149 4.556 0.003 0.000 0.303 131 H C -1.388 173.967 175.328 0.045 0.000 1.034 131 H CA -0.674 55.400 56.048 0.042 0.000 1.225 131 H CB 0.747 30.525 29.762 0.026 0.000 1.394 131 H HN 0.464 nan 8.280 nan 0.000 0.477 132 L N 5.762 127.120 121.223 0.225 0.000 2.385 132 L HA 0.411 4.753 4.340 0.004 0.000 0.273 132 L C -0.359 176.724 176.870 0.355 0.000 0.990 132 L CA -0.712 54.214 54.840 0.143 0.000 0.821 132 L CB 2.331 44.447 42.059 0.095 0.000 1.279 132 L HN 0.674 nan 8.230 nan 0.000 0.412 133 H N 2.927 122.006 119.070 0.015 0.000 2.737 133 H HA 0.706 5.265 4.556 0.005 0.000 0.358 133 H C -1.048 174.312 175.328 0.053 0.000 1.187 133 H CA -0.909 55.173 56.048 0.057 0.000 1.221 133 H CB 3.553 33.318 29.762 0.006 0.000 1.799 133 H HN 0.410 nan 8.280 nan 0.000 0.568 134 I N 0.410 121.081 120.570 0.167 0.000 2.841 134 I HA 0.194 4.366 4.170 0.004 0.000 0.298 134 I C -1.246 174.913 176.117 0.071 0.000 1.304 134 I CA -0.269 61.095 61.300 0.106 0.000 1.019 134 I CB 2.513 40.563 38.000 0.083 0.000 1.282 134 I HN 0.535 nan 8.210 nan 0.000 0.432 135 T N 5.673 120.261 114.554 0.056 0.000 2.848 135 T HA 0.632 4.984 4.350 0.004 0.000 0.285 135 T C -0.841 173.865 174.700 0.011 0.000 0.995 135 T CA -0.525 61.593 62.100 0.029 0.000 0.970 135 T CB 1.654 70.544 68.868 0.036 0.000 0.976 135 T HN 0.485 nan 8.240 nan 0.000 0.441 136 V N 0.178 120.077 119.914 -0.024 0.000 3.040 136 V HA 1.064 5.186 4.120 0.004 0.000 0.312 136 V C -0.012 176.051 176.094 -0.052 0.000 1.115 136 V CA -0.975 61.302 62.300 -0.039 0.000 0.998 136 V CB 1.908 33.689 31.823 -0.071 0.000 1.042 136 V HN 0.979 nan 8.190 nan 0.000 0.433 137 G N 1.923 110.699 108.800 -0.039 0.000 2.379 137 G HA2 0.661 4.623 3.960 0.004 0.000 0.327 137 G HA3 0.661 4.623 3.960 0.004 0.000 0.327 137 G C -0.431 174.412 174.900 -0.094 0.000 1.145 137 G CA -0.984 44.092 45.100 -0.041 0.000 0.905 137 G HN 0.899 nan 8.290 nan 0.000 0.466 138 R N 0.485 120.913 120.500 -0.121 0.000 2.517 138 R HA 0.307 4.649 4.340 0.004 0.000 0.250 138 R C 1.977 178.134 176.300 -0.238 0.000 1.213 138 R CA 0.065 56.076 56.100 -0.148 0.000 1.146 138 R CB 0.471 30.697 30.300 -0.124 0.000 1.279 138 R HN 0.622 nan 8.270 nan 0.000 0.597 139 S N 0.024 115.590 115.700 -0.223 0.000 2.474 139 S HA -0.127 4.345 4.470 0.004 0.000 0.235 139 S C 0.996 175.330 174.600 -0.443 0.000 0.997 139 S CA 1.378 59.389 58.200 -0.314 0.000 0.949 139 S CB -0.249 62.848 63.200 -0.170 0.000 0.766 139 S HN 0.745 nan 8.310 nan 0.000 0.517 140 D N -0.775 119.454 120.400 -0.284 0.000 2.342 140 D HA 0.009 4.651 4.640 0.004 0.000 0.221 140 D C 0.064 176.350 176.300 -0.024 0.000 1.101 140 D CA -0.462 53.449 54.000 -0.149 0.000 0.837 140 D CB -0.848 39.935 40.800 -0.028 0.000 0.938 140 D HN 0.439 nan 8.370 nan 0.000 0.508 141 Y N -0.455 119.836 120.300 -0.015 0.000 4.929 141 Y HA -0.318 4.234 4.550 0.003 0.000 0.253 141 Y C 0.823 176.710 175.900 -0.021 0.000 0.946 141 Y CA 0.547 58.637 58.100 -0.017 0.000 1.905 141 Y CB -2.695 35.758 38.460 -0.012 0.000 1.400 141 Y HN 0.228 nan 8.280 nan 0.000 0.531 142 S N 0.677 116.412 115.700 0.059 0.000 2.572 142 S HA 0.686 5.158 4.470 0.004 0.000 0.279 142 S C 0.412 175.006 174.600 -0.010 0.000 1.341 142 S CA -0.373 57.843 58.200 0.026 0.000 1.043 142 S CB 1.814 65.016 63.200 0.004 0.000 0.887 142 S HN 0.866 nan 8.310 nan 0.000 0.516 143 A N 3.107 125.922 122.820 -0.008 0.000 2.312 143 A HA 0.737 5.059 4.320 0.004 0.000 0.326 143 A C -0.266 177.281 177.584 -0.062 0.000 1.172 143 A CA -0.971 51.049 52.037 -0.029 0.000 0.821 143 A CB 0.346 19.346 19.000 -0.001 0.000 1.166 143 A HN 0.885 nan 8.150 nan 0.000 0.493 144 L N 1.010 122.168 121.223 -0.107 0.000 2.333 144 L HA 0.863 5.205 4.340 0.004 0.000 0.269 144 L C 0.194 177.021 176.870 -0.072 0.000 1.010 144 L CA -0.567 54.190 54.840 -0.138 0.000 0.818 144 L CB 2.135 43.989 42.059 -0.342 0.000 1.306 144 L HN 0.854 nan 8.230 nan 0.000 0.430 145 A N 0.994 123.800 122.820 -0.023 0.000 2.574 145 A HA 0.949 5.271 4.320 0.004 0.000 0.297 145 A C -0.520 177.093 177.584 0.049 0.000 1.062 145 A CA 0.160 52.208 52.037 0.019 0.000 0.686 145 A CB 1.943 20.966 19.000 0.038 0.000 1.285 145 A HN 0.921 nan 8.150 nan 0.000 0.403 146 G N -0.307 108.508 108.800 0.025 0.000 2.336 146 G HA2 0.462 4.424 3.960 0.004 0.000 0.286 146 G HA3 0.462 4.424 3.960 0.004 0.000 0.286 146 G C -1.425 173.367 174.900 -0.180 0.000 1.269 146 G CA -0.396 44.691 45.100 -0.022 0.000 0.873 146 G HN 1.700 nan 8.290 nan 0.000 0.494 147 H N 0.117 118.974 119.070 -0.354 0.000 2.819 147 H HA 0.577 5.135 4.556 0.003 0.000 0.303 147 H C -0.070 175.239 175.328 -0.031 0.000 1.058 147 H CA -0.517 55.346 56.048 -0.308 0.000 1.471 147 H CB 0.945 30.611 29.762 -0.161 0.000 1.480 147 H HN 0.553 nan 8.280 nan 0.000 0.517 148 L N 6.311 127.549 121.223 0.024 0.000 2.319 148 L HA 0.154 4.496 4.340 0.004 0.000 0.280 148 L C -0.107 176.625 176.870 -0.230 0.000 1.099 148 L CA 0.228 55.032 54.840 -0.061 0.000 0.828 148 L CB 0.314 42.398 42.059 0.042 0.000 1.150 148 L HN 0.856 nan 8.230 nan 0.000 0.442 149 L N 2.680 123.780 121.223 -0.204 0.000 2.388 149 L HA 0.326 4.668 4.340 0.004 0.000 0.209 149 L C 0.657 177.477 176.870 -0.084 0.000 1.061 149 L CA 0.392 55.124 54.840 -0.180 0.000 0.834 149 L CB 0.119 42.089 42.059 -0.148 0.000 1.029 149 L HN 0.732 nan 8.230 nan 0.000 0.473 150 S N -0.887 114.788 115.700 -0.042 0.000 2.543 150 S HA 0.774 5.247 4.470 0.004 0.000 0.274 150 S C -1.797 172.811 174.600 0.012 0.000 1.149 150 S CA -0.154 58.036 58.200 -0.016 0.000 0.866 150 S CB 2.000 65.195 63.200 -0.008 0.000 1.111 150 S HN 0.160 nan 8.310 nan 0.000 0.457 151 A N 3.457 126.287 122.820 0.017 0.000 2.540 151 A HA 0.699 5.021 4.320 0.004 0.000 0.297 151 A C -1.500 176.110 177.584 0.043 0.000 1.056 151 A CA -0.593 51.468 52.037 0.040 0.000 0.700 151 A CB 0.950 19.979 19.000 0.047 0.000 1.280 151 A HN 0.780 nan 8.150 nan 0.000 0.398 152 I N 2.166 122.770 120.570 0.057 0.000 2.312 152 I HA 0.264 4.436 4.170 0.004 0.000 0.290 152 I C 0.595 176.755 176.117 0.073 0.000 1.008 152 I CA -0.382 60.957 61.300 0.066 0.000 1.226 152 I CB 1.645 39.688 38.000 0.072 0.000 1.371 152 I HN 0.855 nan 8.210 nan 0.000 0.468 153 Q N 5.274 125.115 119.800 0.069 0.000 2.361 153 Q HA 0.029 4.372 4.340 0.004 0.000 0.276 153 Q C -0.444 175.570 176.000 0.024 0.000 1.022 153 Q CA 0.435 56.268 55.803 0.050 0.000 0.898 153 Q CB 0.559 29.323 28.738 0.044 0.000 1.246 153 Q HN 0.563 nan 8.270 nan 0.000 0.410 154 N N 2.372 121.077 118.700 0.008 0.000 2.722 154 N HA 0.415 5.157 4.740 0.004 0.000 0.242 154 N C -0.961 174.533 175.510 -0.026 0.000 1.398 154 N CA 0.726 53.776 53.050 -0.001 0.000 0.755 154 N CB 0.922 39.454 38.487 0.074 0.000 1.268 154 N HN 0.815 nan 8.380 nan 0.000 0.522 155 G N 0.502 109.255 108.800 -0.079 0.000 2.295 155 G HA2 0.380 4.342 3.960 0.004 0.000 0.155 155 G HA3 0.380 4.342 3.960 0.004 0.000 0.155 155 G C -1.224 173.641 174.900 -0.057 0.000 1.307 155 G CA -0.142 44.926 45.100 -0.054 0.000 1.140 155 G HN 0.602 nan 8.290 nan 0.000 0.470 156 A N -0.709 122.087 122.820 -0.040 0.000 2.252 156 A HA 0.890 5.212 4.320 0.004 0.000 0.305 156 A C 0.497 178.061 177.584 -0.034 0.000 1.097 156 A CA 0.469 52.481 52.037 -0.042 0.000 0.849 156 A CB 1.215 20.182 19.000 -0.056 0.000 1.142 156 A HN 2.418 nan 8.150 nan 0.000 0.499 157 G N 0.434 109.212 108.800 -0.036 0.000 2.354 157 G HA2 0.529 4.491 3.960 0.004 0.000 0.285 157 G HA3 0.529 4.491 3.960 0.004 0.000 0.285 157 G C -1.288 173.496 174.900 -0.194 0.000 1.390 157 G CA -0.387 44.704 45.100 -0.015 0.000 1.231 157 G HN 0.619 nan 8.290 nan 0.000 0.603 158 E N 1.903 121.688 120.200 -0.692 0.000 2.186 158 E HA 0.495 4.847 4.350 0.004 0.000 0.255 158 E C -1.247 174.863 176.600 -0.816 0.000 0.881 158 E CA -0.480 55.620 56.400 -0.500 0.000 0.752 158 E CB 1.812 31.335 29.700 -0.296 0.000 1.176 158 E HN 0.357 nan 8.360 nan 0.000 0.421 159 F N 0.930 120.843 119.950 -0.061 0.000 2.563 159 F HA 0.425 4.953 4.527 0.002 0.000 0.316 159 F C -0.132 175.619 175.800 -0.081 0.000 1.076 159 F CA -1.172 56.782 58.000 -0.077 0.000 0.921 159 F CB 1.509 40.440 39.000 -0.115 0.000 1.209 159 F HN 0.065 nan 8.300 nan 0.000 0.462 160 V N 3.493 123.472 119.914 0.107 0.000 2.370 160 V HA 0.463 4.585 4.120 0.004 0.000 0.283 160 V C -0.601 175.532 176.094 0.065 0.000 1.023 160 V CA -0.768 61.570 62.300 0.065 0.000 0.857 160 V CB 1.519 33.370 31.823 0.048 0.000 0.985 160 V HN 0.521 nan 8.190 nan 0.000 0.443 161 V N 4.748 124.696 119.914 0.057 0.000 2.334 161 V HA 0.366 4.488 4.120 0.004 0.000 0.281 161 V C 0.126 176.300 176.094 0.133 0.000 1.016 161 V CA -0.539 61.803 62.300 0.071 0.000 0.832 161 V CB 1.464 33.319 31.823 0.052 0.000 0.999 161 V HN 0.950 nan 8.190 nan 0.000 0.439 162 E N 3.470 123.702 120.200 0.053 0.000 2.200 162 E HA 0.262 4.614 4.350 0.004 0.000 0.283 162 E C -1.034 175.544 176.600 -0.036 0.000 1.015 162 E CA -0.615 55.810 56.400 0.042 0.000 0.819 162 E CB 1.112 30.855 29.700 0.073 0.000 1.081 162 E HN 0.694 nan 8.360 nan 0.000 0.397 163 D N 4.090 124.525 120.400 0.058 0.000 2.329 163 D HA 0.053 4.695 4.640 0.004 0.000 0.232 163 D C -0.227 176.152 176.300 0.133 0.000 1.088 163 D CA -0.315 53.721 54.000 0.059 0.000 0.835 163 D CB 0.475 41.379 40.800 0.173 0.000 1.078 163 D HN 0.444 nan 8.370 nan 0.000 0.495 164 Y N 1.786 122.122 120.300 0.060 0.000 2.544 164 Y HA 0.059 4.608 4.550 -0.002 0.000 0.286 164 Y C 1.519 177.433 175.900 0.024 0.000 1.141 164 Y CA -0.399 57.720 58.100 0.032 0.000 1.299 164 Y CB -0.561 37.913 38.460 0.023 0.000 1.030 164 Y HN 0.408 nan 8.280 nan 0.000 0.543 165 S N 0.767 116.569 115.700 0.171 0.000 3.682 165 S HA -0.210 4.262 4.470 0.004 0.000 0.354 165 S C -0.205 174.451 174.600 0.092 0.000 1.034 165 S CA 0.896 59.160 58.200 0.106 0.000 1.084 165 S CB -1.549 61.700 63.200 0.081 0.000 0.903 165 S HN 0.616 nan 8.310 nan 0.000 0.470 166 E N -0.388 119.880 120.200 0.113 0.000 2.343 166 E HA 0.391 4.743 4.350 0.004 0.000 0.278 166 E C -0.293 176.361 176.600 0.089 0.000 0.910 166 E CA -1.129 55.321 56.400 0.083 0.000 0.757 166 E CB 1.360 31.098 29.700 0.064 0.000 1.218 166 E HN 0.140 nan 8.360 nan 0.000 0.435 167 R N 2.426 122.965 120.500 0.066 0.000 2.484 167 R HA 0.194 4.536 4.340 0.004 0.000 0.293 167 R C -0.962 175.392 176.300 0.091 0.000 1.023 167 R CA 0.648 56.790 56.100 0.070 0.000 1.037 167 R CB -0.089 30.241 30.300 0.051 0.000 0.951 167 R HN 0.436 nan 8.270 nan 0.000 0.418 168 I N 3.071 123.711 120.570 0.115 0.000 2.447 168 I HA 0.247 4.419 4.170 0.004 0.000 0.287 168 I C -0.267 175.926 176.117 0.128 0.000 1.023 168 I CA -0.587 60.802 61.300 0.147 0.000 1.083 168 I CB 2.044 40.154 38.000 0.184 0.000 1.245 168 I HN 0.560 nan 8.210 nan 0.000 0.434 169 S N 5.817 121.572 115.700 0.091 0.000 2.704 169 S HA 0.710 5.182 4.470 0.004 0.000 0.305 169 S C -0.480 174.113 174.600 -0.010 0.000 1.107 169 S CA -0.587 57.632 58.200 0.032 0.000 0.993 169 S CB 1.593 64.800 63.200 0.012 0.000 1.110 169 S HN 0.567 nan 8.310 nan 0.000 0.534 170 R N 0.302 120.745 120.500 -0.095 0.000 2.854 170 R HA 0.646 4.988 4.340 0.004 0.000 0.271 170 R C -1.261 174.953 176.300 -0.142 0.000 0.994 170 R CA -0.779 55.215 56.100 -0.176 0.000 0.945 170 R CB 2.089 32.157 30.300 -0.387 0.000 1.194 170 R HN 0.537 nan 8.270 nan 0.000 0.476 171 T N 1.121 115.594 114.554 -0.135 0.000 2.881 171 T HA 0.174 4.526 4.350 0.004 0.000 0.290 171 T C -1.367 173.300 174.700 -0.054 0.000 1.000 171 T CA -0.593 61.464 62.100 -0.070 0.000 0.978 171 T CB 0.853 69.684 68.868 -0.062 0.000 0.997 171 T HN 0.390 nan 8.240 nan 0.000 0.443 172 Y N 3.889 124.117 120.300 -0.121 0.000 2.526 172 Y HA 0.233 4.785 4.550 0.003 0.000 0.330 172 Y C 0.501 176.349 175.900 -0.086 0.000 1.156 172 Y CA -0.278 57.756 58.100 -0.110 0.000 1.419 172 Y CB 0.419 38.829 38.460 -0.082 0.000 1.250 172 Y HN 0.513 nan 8.280 nan 0.000 0.540 173 N N 8.804 127.107 118.700 -0.661 0.000 2.485 173 N HA 0.230 4.972 4.740 0.004 0.000 0.243 173 N C -2.169 172.841 175.510 -0.834 0.000 0.987 173 N CA -2.352 50.378 53.050 -0.532 0.000 0.940 173 N CB 1.531 39.821 38.487 -0.328 0.000 1.122 173 N HN 0.417 nan 8.380 nan 0.000 0.509 174 P HA -0.080 nan 4.420 nan 0.000 0.221 174 P C 0.723 177.925 177.300 -0.164 0.000 1.150 174 P CA 0.825 63.730 63.100 -0.326 0.000 0.800 174 P CB 0.582 32.290 31.700 0.014 0.000 0.787 175 D N 0.161 120.477 120.400 -0.141 0.000 2.097 175 D HA -0.127 4.516 4.640 0.004 0.000 0.195 175 D C 1.997 178.262 176.300 -0.058 0.000 0.989 175 D CA 1.164 55.122 54.000 -0.070 0.000 0.827 175 D CB -0.640 40.125 40.800 -0.058 0.000 0.966 175 D HN 0.082 nan 8.370 nan 0.000 0.456 176 L N -1.090 120.064 121.223 -0.115 0.000 2.270 176 L HA 0.202 4.545 4.340 0.004 0.000 0.210 176 L C 1.718 178.580 176.870 -0.012 0.000 1.104 176 L CA 0.586 55.397 54.840 -0.049 0.000 0.804 176 L CB -0.400 41.603 42.059 -0.092 0.000 0.937 176 L HN 0.320 nan 8.230 nan 0.000 0.450 177 G N 1.079 109.771 108.800 -0.179 0.000 2.176 177 G HA2 -0.261 3.701 3.960 0.004 0.000 0.252 177 G HA3 -0.261 3.701 3.960 0.004 0.000 0.252 177 G C -0.125 174.681 174.900 -0.158 0.000 1.024 177 G CA 0.103 45.157 45.100 -0.078 0.000 0.755 177 G HN 0.237 nan 8.290 nan 0.000 0.507 178 L N -0.671 120.360 121.223 -0.320 0.000 2.371 178 L HA 0.519 4.861 4.340 0.004 0.000 0.262 178 L C -0.490 176.237 176.870 -0.237 0.000 1.006 178 L CA -1.313 53.367 54.840 -0.266 0.000 0.818 178 L CB 1.785 43.676 42.059 -0.281 0.000 1.354 178 L HN -0.045 nan 8.230 nan 0.000 0.415 179 N N 3.005 121.600 118.700 -0.176 0.000 2.420 179 N HA 0.411 5.154 4.740 0.004 0.000 0.249 179 N C -0.893 174.414 175.510 -0.338 0.000 1.033 179 N CA -0.305 52.614 53.050 -0.218 0.000 0.944 179 N CB 1.605 39.918 38.487 -0.289 0.000 1.113 179 N HN 0.301 nan 8.380 nan 0.000 0.502 180 I N 2.541 122.942 120.570 -0.283 0.000 2.493 180 I HA 0.250 4.422 4.170 0.004 0.000 0.298 180 I C 0.335 176.306 176.117 -0.243 0.000 0.998 180 I CA -0.785 60.352 61.300 -0.271 0.000 1.137 180 I CB 0.548 38.430 38.000 -0.198 0.000 1.310 180 I HN 0.295 nan 8.210 nan 0.000 0.445 181 Y N 3.243 123.345 120.300 -0.329 0.000 2.904 181 Y HA -0.038 4.515 4.550 0.005 0.000 0.336 181 Y C 0.775 176.323 175.900 -0.587 0.000 1.263 181 Y CA 0.580 58.377 58.100 -0.505 0.000 1.547 181 Y CB -0.038 37.996 38.460 -0.710 0.000 1.272 181 Y HN 0.390 nan 8.280 nan 0.000 0.596 182 D N 2.994 123.171 120.400 -0.372 0.000 2.346 182 D HA 0.164 4.806 4.640 0.004 0.000 0.255 182 D C -0.360 175.821 176.300 -0.197 0.000 1.276 182 D CA -0.370 53.466 54.000 -0.273 0.000 0.941 182 D CB -0.129 40.592 40.800 -0.131 0.000 1.199 182 D HN 0.220 nan 8.370 nan 0.000 0.537 183 F N 0.942 120.879 119.950 -0.022 0.000 2.558 183 F HA 0.075 4.605 4.527 0.005 0.000 0.298 183 F C 2.107 177.886 175.800 -0.035 0.000 1.119 183 F CA 0.405 58.373 58.000 -0.053 0.000 1.451 183 F CB 0.133 39.084 39.000 -0.082 0.000 1.091 183 F HN 0.306 nan 8.300 nan 0.000 0.563 184 E N 0.719 120.994 120.200 0.124 0.000 2.478 184 E HA 0.014 4.366 4.350 0.004 0.000 0.194 184 E C 0.996 177.620 176.600 0.040 0.000 1.045 184 E CA 0.043 56.485 56.400 0.070 0.000 0.868 184 E CB -0.142 29.588 29.700 0.049 0.000 0.885 184 E HN 0.489 nan 8.360 nan 0.000 0.505 185 R N 0.000 120.517 120.500 0.029 0.000 2.786 185 R HA 0.000 4.342 4.340 0.004 0.000 0.208 185 R CA 0.000 56.110 56.100 0.016 0.000 0.921 185 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535